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NCID-ZINC01614492

 MMsINC code: MMs02264321
Type: Neutral
Formula: C6H12N6
SMILES:   n1c(N)c(N)c(nc1N(C)C)N
InChI:   InChI=1/C6H12N6/c1-12(2)6-10-4(8)3(7)5(9)11-6/h7H2,1-2H3,(H4,8,9,10,11)

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Potential Energy
Epot(MMFF94)=24.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.204 g/mol  logS: -0.60205  SlogP: -0.7108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02051  Sterimol/B1: 2.37557  Sterimol/B2: 2.51311  Sterimol/B3: 3.28415
  Sterimol/B4: 5.82186  Sterimol/L: 10.7177 
 
 Surface and Volume Properties
  Accessible surface: 363.888  Positive charged surface: 323.104  Negative charged surface: 40.7838  Volume: 160.375
  Hydrophobic surface: 159.7  Hydrophilic surface: 204.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.